1,3-benzodioxole-4,7-dione

C7H4O4 — CID 12838779

IUPAC1,3-benzodioxole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1OCO2
InChIInChI=1S/C7H4O4/c8-4-1-2-5(9)7-6(4)10-3-11-7/h1-2H,3H2
InChIKeyGPUOEYYRNOTMES-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.09
Rot. Bonds

About 1,3-benzodioxole-4,7-dione

1,3-benzodioxole-4,7-dione (PubChem CID 12838779) has the molecular formula C7H4O4 and a molecular weight of 152.11 g/mol. Its IUPAC name is 1,3-benzodioxole-4,7-dione.

Molecular Properties

Compound Name1,3-benzodioxole-4,7-dione
PubChem CID12838779
Molecular FormulaC7H4O4
Molecular Weight152.11 g/mol
Exact Mass152.01
IUPAC Name1,3-benzodioxole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1OCO2
InChIInChI=1S/C7H4O4/c8-4-1-2-5(9)7-6(4)10-3-11-7/h1-2H,3H2
InChIKeyGPUOEYYRNOTMES-UHFFFAOYSA-N
XLogP-0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-4,7-dione?
The IUPAC name of 1,3-benzodioxole-4,7-dione (CID 12838779) is 1,3-benzodioxole-4,7-dione.
What is the SMILES notation for 1,3-benzodioxole-4,7-dione?
The canonical SMILES for 1,3-benzodioxole-4,7-dione is O=C1C=CC(=O)C2=C1OCO2.
What is the InChIKey of 1,3-benzodioxole-4,7-dione?
The InChIKey is GPUOEYYRNOTMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O4/c8-4-1-2-5(9)7-6(4)10-3-11-7/h1-2H,3H2.
What are the key properties of 1,3-benzodioxole-4,7-dione?
1,3-benzodioxole-4,7-dione has a molecular weight of 152.11 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-4,7-dione is sourced from PubChem (CID 12838779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).